benzyl-diethyl-(1,1,1-triphenylbutan-2-yl)azanium

C33H38N+ — CID 141498607

IUPACbenzyl-diethyl-(1,1,1-triphenylbutan-2-yl)azanium
SMILESCCC(C(c1ccccc1)(c1ccccc1)c1ccccc1)[N+](CC)(CC)Cc1ccccc1
InChIInChI=1S/C33H38N/c1-4-32(34(5-2,6-3)27-28-19-11-7-12-20-28)33(29-21-13-8-14-22-29,30-23-15-9-16-24-30)31-25-17-10-18-26-31/h7-26,32H,4-6,27H2,1-3H3/q+1
InChIKeyDHGLAFWJHDIDFX-UHFFFAOYSA-N
MW448.67 g/mol
LogP7.86
Rot. Bonds10

About benzyl-diethyl-(1,1,1-triphenylbutan-2-yl)azanium

benzyl-diethyl-(1,1,1-triphenylbutan-2-yl)azanium (PubChem CID 141498607) has the molecular formula C33H38N+ and a molecular weight of 448.67 g/mol. Its IUPAC name is benzyl-diethyl-(1,1,1-triphenylbutan-2-yl)azanium.

Molecular Properties

Compound Namebenzyl-diethyl-(1,1,1-triphenylbutan-2-yl)azanium
PubChem CID141498607
Molecular FormulaC33H38N+
Molecular Weight448.67 g/mol
Exact Mass448.30
IUPAC Namebenzyl-diethyl-(1,1,1-triphenylbutan-2-yl)azanium
SMILESCCC(C(c1ccccc1)(c1ccccc1)c1ccccc1)[N+](CC)(CC)Cc1ccccc1
InChIInChI=1S/C33H38N/c1-4-32(34(5-2,6-3)27-28-19-11-7-12-20-28)33(29-21-13-8-14-22-29,30-23-15-9-16-24-30)31-25-17-10-18-26-31/h7-26,32H,4-6,27H2,1-3H3/q+1
InChIKeyDHGLAFWJHDIDFX-UHFFFAOYSA-N
XLogP7.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.67
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

tris(benzyl(triethyl)azanium);tribromide
CID 86596066
dibenzyl-ethyl-methylazanium
CID 87490135
benzyl-ethyl-dimethylazanium;methane
CID 169432077
azane;benzyl(triethyl)azanium;hydrofluoride
CID 174537374
2-tritylpentane-1,3-diol
CID 139760773
azane;benzyl-ethyl-dimethylazanium;chloride
CID 174615231
azane;benzyl(triethyl)azanium;bromide;dihydrobromide
CID 172701063
benzyl-ethyl-dimethylazanium;mercury;chloride
CID 174604450
dibenzyl(dihydroxy)azanium
CID 87501623
benzyl-(1-hydroxypropyl)-dimethylazanium chloride
CID 139855182
triethyl(trityl)phosphanium
CID 18355930
dibenzyl-ethyl-propylazanium
CID 130331727

Frequently Asked Questions

What is the IUPAC name of benzyl-diethyl-(1,1,1-triphenylbutan-2-yl)azanium?
The IUPAC name of benzyl-diethyl-(1,1,1-triphenylbutan-2-yl)azanium (CID 141498607) is benzyl-diethyl-(1,1,1-triphenylbutan-2-yl)azanium.
What is the SMILES notation for benzyl-diethyl-(1,1,1-triphenylbutan-2-yl)azanium?
The canonical SMILES for benzyl-diethyl-(1,1,1-triphenylbutan-2-yl)azanium is CCC(C(c1ccccc1)(c1ccccc1)c1ccccc1)[N+](CC)(CC)Cc1ccccc1.
What is the InChIKey of benzyl-diethyl-(1,1,1-triphenylbutan-2-yl)azanium?
The InChIKey is DHGLAFWJHDIDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N/c1-4-32(34(5-2,6-3)27-28-19-11-7-12-20-28)33(29-21-13-8-14-22-29,30-23-15-9-16-24-30)31-25-17-10-18-26-31/h7-26,32H,4-6,27H2,1-3H3/q+1.
What are the key properties of benzyl-diethyl-(1,1,1-triphenylbutan-2-yl)azanium?
benzyl-diethyl-(1,1,1-triphenylbutan-2-yl)azanium has a molecular weight of 448.67 g/mol, XLogP of 7.86, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-diethyl-(1,1,1-triphenylbutan-2-yl)azanium is sourced from PubChem (CID 141498607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).